[2-(carbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate

C12H14N2O4S — CID 2400173

IUPAC[2-(carbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESNC(=O)NC(=O)COC(=O)CCSc1ccccc1
InChIInChI=1S/C12H14N2O4S/c13-12(17)14-10(15)8-18-11(16)6-7-19-9-4-2-1-3-5-9/h1-5H,6-8H2,(H3,13,14,15,17)
InChIKeyWAOHNFBBVABSNM-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.91
Rot. Bonds6

About [2-(carbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-(carbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 2400173) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID2400173
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESNC(=O)NC(=O)COC(=O)CCSc1ccccc1
InChIInChI=1S/C12H14N2O4S/c13-12(17)14-10(15)8-18-11(16)6-7-19-9-4-2-1-3-5-9/h1-5H,6-8H2,(H3,13,14,15,17)
InChIKeyWAOHNFBBVABSNM-UHFFFAOYSA-N
XLogP0.91
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(carbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(Carbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 2128444
[2-Oxo-2-(propylcarbamoylamino)ethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 4781165
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355020
[2-(Methylcarbamoylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355131
[2-(Ethoxycarbonylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355160
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355210
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355211
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7623976
[2-(Methylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7624040
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650881
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650883
[2-(Carbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650966

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 2400173) is [2-(carbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate is NC(=O)NC(=O)COC(=O)CCSc1ccccc1.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is WAOHNFBBVABSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c13-12(17)14-10(15)8-18-11(16)6-7-19-9-4-2-1-3-5-9/h1-5H,6-8H2,(H3,13,14,15,17).
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-(carbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 282.32 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 2400173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).